Molecule

ID:23547

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂OS
Molecular Mass
170.2321
Exact Mass
170.05138395
Charge
0
InChI
InChI=1S/C7H10N2OS/c1-3-4(2)11-7(9)5(3)6(8)10/h9H2,1-2H3,(H2,8,10)
InChIKey
ZKXSEMXZKAQARN-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(N)sc(c1C)C
Isomeric Smiles
c1(c(sc(c1C)C)N)C(=O)N
Calculated Properties
JChem
Acid pKa
15.458638
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7506801
LogD (pH = 7.4)
1.7506803
Log P
1.7506803
Molar Refractivity
46.2
Polarizability
16.53189
Polar Surface Area
69.11
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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